tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate

C35H55NO12 — CID 171480509

IUPACtert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](CNC(=O)OCc2ccccc2)OC[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C35H55NO12/c1-33(2,3)46-27(37)15-18-41-26-23-44-25(21-36-32(40)45-22-24-13-11-10-12-14-24)30(42-19-16-28(38)47-34(4,5)6)31(26)43-20-17-29(39)48-35(7,8)9/h10-14,25-26,30-31H,15-23H2,1-9H3,(H,36,40)/t25-,26+,30-,31-/m1/s1
InChIKeyOMIFTEBDOKWOJL-FBRPBUCPSA-N
MW681.82 g/mol
LogP4.66
Rot. Bonds16

About tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate

tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate (PubChem CID 171480509) has the molecular formula C35H55NO12 and a molecular weight of 681.82 g/mol. Its IUPAC name is tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
PubChem CID171480509
Molecular FormulaC35H55NO12
Molecular Weight681.82 g/mol
Exact Mass681.37
IUPAC Nametert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate
SMILESCC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](CNC(=O)OCc2ccccc2)OC[C@@H]1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C35H55NO12/c1-33(2,3)46-27(37)15-18-41-26-23-44-25(21-36-32(40)45-22-24-13-11-10-12-14-24)30(42-19-16-28(38)47-34(4,5)6)31(26)43-20-17-29(39)48-35(7,8)9/h10-14,25-26,30-31H,15-23H2,1-9H3,(H,36,40)/t25-,26+,30-,31-/m1/s1
InChIKeyOMIFTEBDOKWOJL-FBRPBUCPSA-N
XLogP4.66
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate with MolForge

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Related Compounds

tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R,3R,4R,5S)-3-methylsulfonyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]propanedioate
CID 11556604
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[(4-nitrophenoxy)carbonyloxymethyl]oxan-3-yl]oxypropanoate
CID 172518119

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate?
The IUPAC name of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate (CID 171480509) is tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate?
The canonical SMILES for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate is CC(C)(C)OC(=O)CCO[C@H]1[C@H](OCCC(=O)OC(C)(C)C)[C@@H](CNC(=O)OCc2ccccc2)OC[C@@H]1OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate?
The InChIKey is OMIFTEBDOKWOJL-FBRPBUCPSA-N. The full InChI is InChI=1S/C35H55NO12/c1-33(2,3)46-27(37)15-18-41-26-23-44-25(21-36-32(40)45-22-24-13-11-10-12-14-24)30(42-19-16-28(38)47-34(4,5)6)31(26)43-20-17-29(39)48-35(7,8)9/h10-14,25-26,30-31H,15-23H2,1-9H3,(H,36,40)/t25-,26+,30-,31-/m1/s1.
What are the key properties of tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate?
tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate has a molecular weight of 681.82 g/mol, XLogP of 4.66, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S,4R,5R,6R)-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-(phenylmethoxycarbonylaminomethyl)oxan-3-yl]oxypropanoate is sourced from PubChem (CID 171480509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).